LipidBlast templates as flexible tools for creating new in-silico tandem mass spectral libraries

Anal Chem. 2014 Nov 18;86(22):11024-7. doi: 10.1021/ac502511a. Epub 2014 Nov 6.

Abstract

Tandem mass spectral libraries (MS/MS) are usually built by acquiring experimentally measured mass spectra from chemical reference compounds. We here show the versatility of in-silico or computer generated tandem mass spectra that are directly obtained from compound structures. We use the freely available LipidBlast development software to generate 15 000 MS/MS spectra of the glucuronosyldiacylglycerol (GlcADG) lipid class, recently discovered for the first time in plants. The generation of such an in-silico MS/MS library for positive and negative ionization mode took 5 h development time, including the validation of the obtained mass spectra. Such libraries allow for high-throughput annotations of previously unknown glycolipids. The publicly available LipidBlast templates are universally applicable for the development of MS/MS libraries for novel lipid classes.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Combinatorial Chemistry Techniques*
  • Computer Simulation*
  • Glycolipids / analysis
  • Glycolipids / chemistry*
  • Glycolipids / classification
  • High-Throughput Screening Assays
  • Molecular Structure
  • Molecular Weight
  • Reference Standards
  • Software*
  • Tandem Mass Spectrometry*

Substances

  • Glycolipids
  • glucuronosyl diacylglycerol